ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate

C18H23N5O4 — CID 71791907

IUPACethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cn(CC(O)c3ccccc3)nn2)CC1
InChIInChI=1S/C18H23N5O4/c1-2-27-18(26)22-10-8-21(9-11-22)17(25)15-12-23(20-19-15)13-16(24)14-6-4-3-5-7-14/h3-7,12,16,24H,2,8-11,13H2,1H3
InChIKeyCXVJZBQRKJDTJA-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.93
Rot. Bonds5

About ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 71791907) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID71791907
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Nameethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cn(CC(O)c3ccccc3)nn2)CC1
InChIInChI=1S/C18H23N5O4/c1-2-27-18(26)22-10-8-21(9-11-22)17(25)15-12-23(20-19-15)13-16(24)14-6-4-3-5-7-14/h3-7,12,16,24H,2,8-11,13H2,1H3
InChIKeyCXVJZBQRKJDTJA-UHFFFAOYSA-N
XLogP0.93
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate (CID 71791907) is ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cn(CC(O)c3ccccc3)nn2)CC1.
What is the InChIKey of ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is CXVJZBQRKJDTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-2-27-18(26)22-10-8-21(9-11-22)17(25)15-12-23(20-19-15)13-16(24)14-6-4-3-5-7-14/h3-7,12,16,24H,2,8-11,13H2,1H3.
What are the key properties of ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-hydroxy-2-phenylethyl)triazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 71791907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).